[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

C98H107Cl6F4N21O4 — CID 162165407

About [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone

[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (PubChem CID 162165407) has the molecular formula C98H107Cl6F4N21O4 and a molecular weight of 1931.79 g/mol. Its IUPAC name is [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
• PubChem CID: 162165407
• Molecular Formula: C98H107Cl6F4N21O4
• Molecular Weight: 1931.79 g/mol
• Exact Mass: 1927.69
• IUPAC Name: [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
• SMILES: CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1ncc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1F)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21
• InChI: InChI=1S/C26H27ClF3N5O.C25H27ClFN5O.C24H27Cl2N5O.C23H26Cl2N6O/c1-16(20-7-6-19(27)15-21(20)26(28,29)30)35-24-14-18(5-8-22(24)32-33-35)17-9-12-34(13-10-17)25(36)23-4-2-3-11-31-23;1-16(20-7-6-19(26)15-21(20)27)32-24-14-18(5-8-22(24)29-30-32)17-9-12-31(13-10-17)25(33)23-4-2-3-11-28-23;1-16(20-7-5-18(25)13-21(20)26)31-23-14-19(6-4-17(23)15-28-31)29-9-11-30(12-10-29)24(32)22-3-2-8-27-22;1-15(18-6-4-16(24)13-19(18)25)31-22-14-17(5-7-20(22)27-28-31)29-9-11-30(12-10-29)23(32)21-3-2-8-26-21/h5-9,14-16,23,31H,2-4,10-13H2,1H3;5-9,14-16,23,28H,2-4,10-13H2,1H3;4-7,13-16,22,27H,2-3,8-12H2,1H3;4-7,13-15,21,26H,2-3,8-12H2,1H3/t2*16?,23-;16?,22-;15?,21-/m1111/s1
• InChIKey: ZNBBJWQDDWAFMJ-ZXAVTNDMSA-N
• XLogP: 18.16
• TPSA: 245.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.79
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?

The IUPAC name of [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone (CID 162165407) is [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone.

What is the SMILES notation for [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?

The canonical SMILES for [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is CC(c1ccc(Cl)cc1C(F)(F)F)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1ncc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1Cl)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21.CC(c1ccc(Cl)cc1F)n1nnc2ccc(C3=CCN(C(=O)[C@H]4CCCCN4)CC3)cc21.

What is the InChIKey of [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?

The InChIKey is ZNBBJWQDDWAFMJ-ZXAVTNDMSA-N. The full InChI is InChI=1S/C26H27ClF3N5O.C25H27ClFN5O.C24H27Cl2N5O.C23H26Cl2N6O/c1-16(20-7-6-19(27)15-21(20)26(28,29)30)35-24-14-18(5-8-22(24)32-33-35)17-9-12-34(13-10-17)25(36)23-4-2-3-11-31-23;1-16(20-7-6-19(26)15-21(20)27)32-24-14-18(5-8-22(24)29-30-32)17-9-12-31(13-10-17)25(33)23-4-2-3-11-28-23;1-16(20-7-5-18(25)13-21(20)26)31-23-14-19(6-4-17(23)15-28-31)29-9-11-30(12-10-29)24(32)22-3-2-8-27-22;1-15(18-6-4-16(24)13-19(18)25)31-22-14-17(5-7-20(22)27-28-31)29-9-11-30(12-10-29)23(32)21-3-2-8-26-21/h5-9,14-16,23,31H,2-4,10-13H2,1H3;5-9,14-16,23,28H,2-4,10-13H2,1H3;4-7,13-16,22,27H,2-3,8-12H2,1H3;4-7,13-15,21,26H,2-3,8-12H2,1H3/t2*16?,23-;16?,22-;15?,21-/m1111/s1.

What are the key properties of [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone?

[4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone has a molecular weight of 1931.79 g/mol, XLogP of 18.16, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone;[4-[3-[1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone;[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 162165407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).